methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-pyridin-3-yl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

C16H18N2O5S — CID 44573129

IUPACmethyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-pyridin-3-yl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESC=CS(=O)(=O)[C@H]1C[C@]2(C(=O)OC)CCC(=O)N2[C@H]1c1cccnc1
InChIInChI=1S/C16H18N2O5S/c1-3-24(21,22)12-9-16(15(20)23-2)7-6-13(19)18(16)14(12)11-5-4-8-17-10-11/h3-5,8,10,12,14H,1,6-7,9H2,2H3/t12-,14-,16-/m0/s1
InChIKeyRVKGRYDBICHMFA-NOLJZWGESA-N
MW350.40 g/mol
LogP0.99
Rot. Bonds4

About methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-pyridin-3-yl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-pyridin-3-yl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (PubChem CID 44573129) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-pyridin-3-yl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-pyridin-3-yl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
PubChem CID44573129
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Namemethyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-pyridin-3-yl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESC=CS(=O)(=O)[C@H]1C[C@]2(C(=O)OC)CCC(=O)N2[C@H]1c1cccnc1
InChIInChI=1S/C16H18N2O5S/c1-3-24(21,22)12-9-16(15(20)23-2)7-6-13(19)18(16)14(12)11-5-4-8-17-10-11/h3-5,8,10,12,14H,1,6-7,9H2,2H3/t12-,14-,16-/m0/s1
InChIKeyRVKGRYDBICHMFA-NOLJZWGESA-N
XLogP0.99
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-pyridin-3-yl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-pyridin-3-yl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (CID 44573129) is methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-pyridin-3-yl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-pyridin-3-yl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-pyridin-3-yl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is C=CS(=O)(=O)[C@H]1C[C@]2(C(=O)OC)CCC(=O)N2[C@H]1c1cccnc1.
What is the InChIKey of methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-pyridin-3-yl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is RVKGRYDBICHMFA-NOLJZWGESA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-3-24(21,22)12-9-16(15(20)23-2)7-6-13(19)18(16)14(12)11-5-4-8-17-10-11/h3-5,8,10,12,14H,1,6-7,9H2,2H3/t12-,14-,16-/m0/s1.
What are the key properties of methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-pyridin-3-yl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-pyridin-3-yl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-pyridin-3-yl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 44573129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).